Theoretical probing the anchoring properties of BNP2 monolayer for lithium-sulfur batteries

• •The feasibility of BNP 2 monolayer as an anchoring material for lithium-sulfur batteries is extensively investigated. • •The BNP 2 monolayer with adequate adsorption energies can trap LiPSs well without causing LiPSs decomposition. • •Fast conversion of Li 2 S 2 into Li 2 S not only improves the conversion efficiency but also avoids waste of active substances. • •Rapid decomposition rate for the Li 2 S and fast diffusion of Li atom accelerate the entire electrochemical processes. Lithium-sulfur (Li-S) battery is blocked to implement as a practical energy storage device ascribes to the shuttle effect during charging and discharging processes. To solve the shuttle effect problem, one feasible method is to design a suitable anchoring material on the electrode. In this study, we explore the potential application of the BNP 2 monolayer as an anchoring material through the first-principles calculation method. The results show that BNP 2 with adequate adsorption energies (from 0.71 eV to 3.60 eV) can inhibit the shuttle effect without causing lithium polysulfides (LiPSs) decomposition. Then, by analyzing the projected density of states, it can be found that the property of BNP 2 has been changed from a semiconductor to metal after adsorbing LiPSs, which is conducive to improving the electrical conductivity of the system. Moreover, due to the low cleavage energy barrier for the conversion of Li 2 S 2 into Li 2 S, it not only improves the conversion efficiency but also avoids the waste of active substances. Finally, the low energy barrier for the catalytic decomposition of Li 2 S and the fast diffusion of the Li atom on the substrate accelerates the entire electrochemical process, thereby promoting the cycle performance and coulombic efficiency of Li-S batteries. In view of these advantages, it could expect that the BNP 2 monolayer is an excellent anchoring material for Li-S batteries.